# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b938fae1-4156-4d45-a25c-7efec992abb1/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for Ca6HfO8 / Fm-3m (225) / materials id 755421](https://mdr.nims.go.jp/datasets/601dc1b4-d38f-47f4-9967-4b551da248bf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>   4</c><c>Hf</c><c>    178.49000000</c><c>     10.00000000</c><c>  PAW_PBE Hf_pv 06Sep2000               </c></rc>    <rc><c>  32</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/POSCAR-unitcell Ca Hf O   1.0     9.4682628100000006    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.4682628100000006    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.4682628100000006 Ca Hf O  24   4  32Direct   0.0000000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.2500000000000000  0.0000000000000000  0.2500000000000000   0.7500000000000000  0.5000000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.0000000000000000  0.2500000000000000  0.2500000000000000   0.0000000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.2500000000000000  0.5000000000000000  0.7500000000000000   0.7500000000000000  0.0000000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.0000000000000000  0.7500000000000000  0.7500000000000000   0.5000000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.7500000000000000  0.0000000000000000  0.7500000000000000   0.2500000000000000  0.5000000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.5000000000000000  0.2500000000000000  0.7500000000000000   0.5000000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.7500000000000000  0.5000000000000000  0.2500000000000000   0.2500000000000000  0.0000000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.5000000000000000  0.7500000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.7205963200000001  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.7205963200000001   0.5000000000000000  0.2794036800000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2794036800000000   0.0000000000000000  0.2205963200000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.2794036800000000  0.5000000000000000  0.0000000000000000   0.7205963200000001  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.2205963200000000   0.5000000000000000  0.7794036799999999  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.7794036799999999   0.0000000000000000  0.7205963200000001  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.2794036800000000  0.0000000000000000  0.5000000000000000   0.2205963200000000  0.5000000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.2205963200000000   0.0000000000000000  0.2794036800000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.7794036799999999   0.5000000000000000  0.2205963200000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.7794036799999999  0.5000000000000000  0.5000000000000000   0.2205963200000000  0.0000000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.7205963200000001   0.0000000000000000  0.7794036799999999  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2794036800000000   0.5000000000000000  0.7205963200000001  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.7794036799999999  0.0000000000000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000